MMsINC Database Search


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MMsINC code: MMs02449829

Type: Neutral
Formula: C₁₄H₁₃NOS

SMILES:

S(\N=C(\C)/c1ccccc1O)c1ccccc1

InChI:

InChI=1/C14H13NOS/c1-11(13-9-5-6-10-14(13)16)15-17-12-7-3-2-4-8-12/h2-10,16H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.64 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -4.35763	SlogP: 3.9085	Reactive groups: 0

Topological Properties
Globularity: 0.00635279	Sterimol/B1: 1.98555	Sterimol/B2: 2.17343	Sterimol/B3: 2.50598
Sterimol/B4: 7.23798	Sterimol/L: 14.7239

Surface and Volume Properties
Accessible surface: 457.857	Positive charged surface: 242.721	Negative charged surface: 215.136	Volume: 238.25
Hydrophobic surface: 423.595	Hydrophilic surface: 34.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.